4-(4-Fluoro-5-methyl-2-nitrophenyl)butanoic acid

Base Information

• Chemical Name: 4-(4-Fluoro-5-methyl-2-nitrophenyl)butanoic acid
• CAS No.: 210346-38-6
• Molecular Formula: C11H12FNO4
• Molecular Weight: 241.2156832
• DSSTox Substance ID: DTXSID80445435
• Wikidata: Q82263832
• Mol file: 210346-38-6.mol

Synonyms:4-(4-Fluoro-5-methyl-2-nitrophenyl)butanoic acid;210346-38-6;Benzenebutanoic acid, 4-fluoro-5-methyl-2-nitro-;DTXSID80445435;AKOS016007203;AS-67780;4-(4-Fluoro-5-methyl-2-nitrophenyl)butanoicacid

Chemical Property of 4-(4-Fluoro-5-methyl-2-nitrophenyl)butanoic acid

Chemical Property:

• PSA: 83.12000
• LogP: 2.97280
• Storage Temp.: 2-8°C
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 241.07503603
• Heavy Atom Count: 17
• Complexity: 292

Purity/Quality:

4-(4-Fluoro-5-methyl-2-nitrophenyl)butanoic acid 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=C(C=C1F)[N+](=O)[O-])CCCC(=O)O

Technology Process of 4-(4-Fluoro-5-methyl-2-nitrophenyl)butanoic acid

There total 6 articles about 4-(4-Fluoro-5-methyl-2-nitrophenyl)butanoic acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 95.0%

methyl 4-(4-fluoro-3-methyl-6-nitrophenyl)butanoate (143655-55-4) → 4-(4-fluoro-5-methyl-2-nitrophenyl)butyric acid (210346-38-6)

Guidance literature:

With sodium hydroxide; In methanol; for 3h; Ambient temperature;

DOI:10.1021/jm970765q

Reference yield:

C13H16FNO4 → 4-(4-fluoro-5-methyl-2-nitrophenyl)butyric acid (210346-38-6)

Guidance literature:

With methanol; sodium hydroxide; at 0 - 20 ℃; for 2h;

Reference yield:

4-(4-fluoro-3-methyl-phenyl)-butyric acid (331-43-1) → 4-(4-fluoro-5-methyl-2-nitrophenyl)butyric acid (210346-38-6)

Guidance literature:

Multi-step reaction with 3 steps

1: 66 percent / p-TsOH*H₂O / 3 h / Heating

2: 54 percent / KNO₃, H₂SO₄ / 0.33 h

3: 95 percent / 15percent aq. NaOH / methanol / 3 h / Ambient temperature

With sodium hydroxide; sulfuric acid; toluene-4-sulfonic acid; potassium nitrate; In methanol;

DOI:10.1021/jm970765q

upstream raw materials:

methyl 4-(4-fluoro-3-methyl-6-nitrophenyl)butanoate

4-(4-fluoro-3-methyl-phenyl)-butyric acid

methyl 4-(4-fluoro-3-methylphenyl)butanoate

5-bromo-2-fluorotoluene

Downstream raw materials:

8-Acetylamino-6-fluoro-5-methyl-1-tetralone

5-Acetylamino-7-fluoro-8-methyl-1,2,3,4-tetrahydro-naphthalene

7-Fluoro-8-methyl-5-nitro-1-tetralone